2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine

C25H23F3N2O3S — CID 102031753

IUPAC2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine
SMILESCCO[C@@H]1C[C@H](c2ccccc2)C=C(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccccn1
InChIInChI=1S/C25H23F3N2O3S/c1-2-33-24-17-20(18-8-4-3-5-9-18)16-22(19-11-13-21(14-12-19)25(26,27)28)30(24)34(31,32)23-10-6-7-15-29-23/h3-16,20,24H,2,17H2,1H3/t20-,24-/m1/s1
InChIKeyJOHCXVUSGJBBMP-HYBUGGRVSA-N
MW488.53 g/mol
LogP5.68
Rot. Bonds6

About 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine

2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine (PubChem CID 102031753) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine.

Molecular Properties

Compound Name2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine
PubChem CID102031753
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine
SMILESCCO[C@@H]1C[C@H](c2ccccc2)C=C(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccccn1
InChIInChI=1S/C25H23F3N2O3S/c1-2-33-24-17-20(18-8-4-3-5-9-18)16-22(19-11-13-21(14-12-19)25(26,27)28)30(24)34(31,32)23-10-6-7-15-29-23/h3-16,20,24H,2,17H2,1H3/t20-,24-/m1/s1
InChIKeyJOHCXVUSGJBBMP-HYBUGGRVSA-N
XLogP5.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6S,7aS)-1-methyl-6-(4-(pyridin-3-yl)phenyl)-5-(3-(trifluoromethyl)phenylsulfonyl)octahydroisoxazolo[4,3-c]pyridine
CID 46902476
N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)-2-(trifluoromethyl)benzenesulfonamide
CID 91629859
2-[(3S,4S)-1-(3-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
CID 124051567
N-[(Z,3R)-3-(4-fluorophenyl)-1-phenylbut-1-enyl]pyridine-2-sulfonamide
CID 11717892
N-[(Z,3R)-1,3-diphenylbut-1-enyl]pyridine-2-sulfonamide
CID 11717547
3-Fluoro-5-[3-(3-fluoro-4-methylphenyl)-2-pyridinyl]benzenesulfonamide
CID 18754473
2,5-Difluoro-4-[3-(4-methylphenyl)-2-pyridinyl]benzenesulfonamide
CID 22745912
2,5-Difluoro-4-[3-(3-fluoro-4-methylphenyl)-2-pyridinyl]benzenesulfonamide
CID 22747294
5-[2-[4-(Trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-sulfonamide
CID 22917257
5-[4-(Trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-sulfonamide
CID 22917273
5-[4,4-Diethyl-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-sulfonamide
CID 22917365
4-[4,4-Difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide
CID 22917421

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine?
The IUPAC name of 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine (CID 102031753) is 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine.
What is the SMILES notation for 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine?
The canonical SMILES for 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine is CCO[C@@H]1C[C@H](c2ccccc2)C=C(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine?
The InChIKey is JOHCXVUSGJBBMP-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-2-33-24-17-20(18-8-4-3-5-9-18)16-22(19-11-13-21(14-12-19)25(26,27)28)30(24)34(31,32)23-10-6-7-15-29-23/h3-16,20,24H,2,17H2,1H3/t20-,24-/m1/s1.
What are the key properties of 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine?
2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine has a molecular weight of 488.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine is sourced from PubChem (CID 102031753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).